ethyl 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 518866
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-4-21-14(20)19-7-5-10(6-8-19)15-13-16-12-11(22-13)9(2)17-18(12)3/h10H,4-8H2,1-3H3,(H,15,16)
• InChIKey: MWDVYZRXEPCSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.500849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0700241
• LogD (pH = 7.4): 1.070536
• Log P: 1.0705426
• 摩尔折射率: 96.5873 cm^3
• 极化性: 32.397385 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4